2-cyclopropanecarbonyl-8-(4-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 390688
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1c(nc[nH]1)C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1[nH]cnc1C)C1CC1
• InChI: InChI=1S/C18H24N4O4/c1-11-14(20-10-19-11)16(24)21-6-4-18(5-7-21)8-13(17(25)26)22(9-18)15(23)12-2-3-12/h10,12-13H,2-9H2,1H3,(H,19,20)(H,25,26)
• InChIKey: BVSCRDPMKWEJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(4-methyl-1H-imidazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(5-methyl-3H-imidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5735757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3312807
• LogD (pH = 7.4): -3.8579347
• Log P: -1.8169497
• 摩尔折射率: 92.7895 cm^3
• 极化性: 35.345066 Å^3
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.36
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3